Molecule

ID:84138

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O
Molecular Mass
138.1671
Exact Mass
138.07931295
Charge
0
InChI
InChI=1S/C7H10N2O/c1-3-4-6-5(2)8-9-7(6)10/h3,6H,1,4H2,2H3,(H,9,10)
InChIKey
HSBODWONLBSICL-UHFFFAOYSA-N
Canonic Smiles
C=CCC1C(=NNC1=O)C
Isomeric Smiles
N1=C(C(CC=C)C(=O)N1)C
Calculated Properties
JChem
Acid pKa
11.771494
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7731296
LogD (pH = 7.4)
0.7731845
Log P
0.77320176
Molar Refractivity
38.6388
Polarizability
14.595169
Polar Surface Area
41.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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